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• W1978099229 abstract "Casein kinase CK2 is an essential enzyme in higher organisms, catalyzing the transfer of the γ phosphate from ATP to serine and threonine residues on protein substrates. In a number of animal tumors, CK2 activity has been shown to escape normal cellular control, making it a potential target for cancer therapy. Several crystal structures of human CK2 have been published with different conformations for the CK2α catalytic subunit. This variability reflects a high flexibility for two regions of CK2α: the interdomain hinge region, and the glycine-rich loop (p-loop). Here, we present a computational study simulating the equilibrium between three conformations involving these regions. Simulations were performed using well-tempered metadynamics combined with a path collective variables approach. This provides a reference pathway describing the conformational changes being studied, based on analysis of free energy surfaces. The free energies of the three conformations were found to be close and the paths proposed had low activation barriers. Our results indicate that these conformations can exist in water. This information should be useful when designing inhibitors specific to one conformation." @default.
• W1978099229 created "2016-06-24" @default.
• W1978099229 creator A5009859055 @default.
• W1978099229 creator A5028416336 @default.
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• W1978099229 date "2014-03-01" @default.
• W1978099229 modified "2023-10-11" @default.
• W1978099229 title "Conformational Flexibility of Human Casein Kinase Catalytic Subunit Explored by Metadynamics" @default.
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• W1978099229 doi "https://doi.org/10.1016/j.bpj.2014.01.031" @default.
• W1978099229 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/4026775" @default.
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• W1978099229 hasPublicationYear "2014" @default.
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